GENERAL INFO
| Title: | Complex-1a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68732 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C30H32F6INO7S |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3038.43717445 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3038.4371745 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.1913 | 6.6047 | 11.4312 | 13.8514 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -257.9486 | -303.7579 | -286.8218 | 52.0647 | 69.7433 | -8.9588 |
Report data
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